Materials Data on Mg5Si9 by Materials Project

Dataset · Tue Jun 04 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1713765· OSTI ID:1713765

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.12 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.02 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.11 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.98 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.13 Å. In the sixth Mg site, Mg is bonded in a distorted square pyramidal geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.80 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.16 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.11 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.25 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.88 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.43 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.48 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.51 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.36 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.43 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1713765
• Report Number(s): mp-1075664
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
Mg5Si9
crystal structure